1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide

C18H23FN6O2S — CID 24793025

IUPAC1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide
SMILESCn1nnnc1SCCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1
InChIInChI=1S/C18H23FN6O2S/c1-24-18(21-22-23-24)28-10-8-20-17(27)14-5-6-16(26)25(12-14)9-7-13-3-2-4-15(19)11-13/h2-4,11,14H,5-10,12H2,1H3,(H,20,27)
InChIKeyHQJFLDFPCBUMLP-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.04
Rot. Bonds8

About 1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide

1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide (PubChem CID 24793025) has the molecular formula C18H23FN6O2S and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide
PubChem CID24793025
Molecular FormulaC18H23FN6O2S
Molecular Weight406.49 g/mol
Exact Mass406.16
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide
SMILESCn1nnnc1SCCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1
InChIInChI=1S/C18H23FN6O2S/c1-24-18(21-22-23-24)28-10-8-20-17(27)14-5-6-16(26)25(12-14)9-7-13-3-2-4-15(19)11-13/h2-4,11,14H,5-10,12H2,1H3,(H,20,27)
InChIKeyHQJFLDFPCBUMLP-UHFFFAOYSA-N
XLogP1.04
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 45242880
(3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2-pyrazol-1-ylethyl)piperidine-3-carboxamide
CID 42528216
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 24791193
1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 45197099
(3S)-N-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 25485620
1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2-pyridin-3-ylethyl)piperidine-3-carboxamide
CID 24818961
(3S)-1-[2-(3-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-6-oxopiperidine-3-carboxamide
CID 25311516
ethyl 3-[[(3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]amino]propanoate
CID 26410547
(3R)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(3-pyridin-3-ylpropyl)piperidine-3-carboxamide
CID 42521558
(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 42516631
(3R)-N-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 25492042
(3R)-1-[2-(3-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)-6-oxopiperidine-3-carboxamide
CID 42511476

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide (CID 24793025) is 1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide is Cn1nnnc1SCCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is HQJFLDFPCBUMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O2S/c1-24-18(21-22-23-24)28-10-8-20-17(27)14-5-6-16(26)25(12-14)9-7-13-3-2-4-15(19)11-13/h2-4,11,14H,5-10,12H2,1H3,(H,20,27).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide?
1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 24793025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).